Re: [Rdkit-discuss] Rdkit-discuss Digest, Vol 110, Issue 18

Hi Carl, Curt is right, theres no structural information in fasta files. I'm not sure what it is exactly you want to do or hope to achieve. RDkit can give you a molfile (http://rdkit.org/Python_Docs/rdkit.Chem.rdmolfiles-module.html#MolFromFASTA), but if you want to have a 3D protein structure

Re: [Rdkit-discuss] comparing two or more tables of molecules

Sorry Steve, there was a bug in MolVS that you encountered. Should now be fixed. "pip install -U molvs" to get the update (v0.0.7). Matt > On 1 Dec 2016, at 15:52, Stephen O'hagan wrote: > > Thanks for the interesting links. > > MolVS looks good, but failed on

Re: [Rdkit-discuss] File Conversion?

This is not really possible. Fasta files contain only sequence information, not 3D structural information. Curt On Sun, Dec 4, 2016 at 7:00 AM, Carl MacGentey wrote: > Dear RDKit Discussion Group- > > > > Is it possible to convert fasta files (DNA nucleotide sequences)

[Rdkit-discuss] File Conversion?

Dear RDKit Discussion Group- Is it possible to convert fasta files (DNA nucleotide sequences) into PDB files? I am wanting to view strands of DNA and full length genes in three dimensions. Sent from Mail for Windows 10

Re: [Rdkit-discuss] Hankering after faster builds

Hi Greg, On 03/12/2016 13:16, Greg Landrum wrote: Builds do take a while, but there is *no way* they should be taking 2 hours unless they are running on extremely overloaded hardware. The travis builds, which include running all the tests, typically take less than 40 minutes. yes on my normal